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Theoretical and Computational Chemistry

Working Paper

End-to-End Differentiable Force Field Generator with Crystal Structure Differentiation and Matching

Hiroshi Nakano, Shinnosuke Hattori, Hajime Kobayashi, Takumi Araki, Masakazu Ukita, Toshio Nishi, Yoshihiro Kudo

Version 2 posted 13 June 2023

467

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Inorganic Chemistry

Working Paper

The pseudo-ternary phases Eu0.28Yb0.72MnPt and YbCd0.13Mn0.87Pt as TiNiSi type derivatives of the elusive or non-existent “YbMnPt”

Simeon Ponou, Anja-Verena Mudring, Benedikt Friedrich

Version 2 posted 28 May 2024

143

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Materials Chemistry

Working Paper

Novel superhard tetragonal hybrid sp3/sp2 carbon allotropes Cx (x = 5, 6, 7): Crystal chemistry and ab initio studies

Samir F. Matar, Vladimir L. Solozhenko

Version 1 posted 29 April 2024

99

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Materials Chemistry

Working Paper

Novel tetragonal boron pnictides BX (X = N, P, As, Sb, Bi) with square B2X2 motifs from crystal chemistry and first principles

Samir F. Matar, Vladimir L. Solozhenko

Version 1 posted 29 March 2024

177

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Physical Chemistry

Working Paper

Ritonavir Form III: A New Polymorph After 24 Years

GEOFF ZHANG, Xin Yao, Rodger Henry

Version 1 posted 18 August 2022

848

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2

Citations

Nanoscience

Working Paper

Superatomic Au25(SC2H5)18 Nanocluster under Pressure

Qing Tang, Fuhua Li, De-en Jiang

Version 1 posted 21 October 2021

252

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Materials Science

Working Paper

Superhard hexagonal sp3-bonded BN polytypes and BC2N from crystal chemistry and first principles

Samir F. Matar, Vladimir L. Solozhenko

Version 1 posted 30 August 2023

140

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Materials Chemistry

Working Paper

Novel superhard boron nitrides, B2N3 and B3N3: Crystal chemistry and first principles studies

Samir F. Matar, Vladimir L. Solozhenko

Version 1 posted 07 August 2024

88

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Inorganic Chemistry

Working Paper

Structural Trends and Vibrational Analysis of N,N,N′,N′- Tetramethylmalonamide Complexes Across the Lanthanide Series

Dmytro Kravchuk, Xiaoyu Wang, Michael Servis, Richard Wilson

Version 1 posted 09 November 2023

188

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Organometallic Chemistry

Working Paper

CO2/13CO2 Dynamic Exchange in the Formate Complex [(2,9-(tBu)2-phen)Cu(O2CH)] and its Catalytic Activity in the Dehydrogenation of Formic Ac-id

Jean-Claude BERTHET, Kieu Phung, Pierre Thuéry, Thibault Cantat

Version 1 posted 04 July 2023

201

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Refine Search

12 results in Crystal structure in Keywords: Crystal structure

End-to-End Differentiable Force Field Generator with Crystal Structure Differentiation and Matching

The pseudo-ternary phases Eu0.28Yb0.72MnPt and YbCd0.13Mn0.87Pt as TiNiSi type derivatives of the elusive or non-existent “YbMnPt”

Novel superhard tetragonal hybrid sp3/sp2 carbon allotropes Cx (x = 5, 6, 7): Crystal chemistry and ab initio studies

Novel tetragonal boron pnictides BX (X = N, P, As, Sb, Bi) with square B2X2 motifs from crystal chemistry and first principles

Ritonavir Form III: A New Polymorph After 24 Years

Superatomic Au25(SC2H5)18 Nanocluster under Pressure

Superhard hexagonal sp3-bonded BN polytypes and BC2N from crystal chemistry and first principles

Novel superhard boron nitrides, B2N3 and B3N3: Crystal chemistry and first principles studies

Structural Trends and Vibrational Analysis of N,N,N′,N′- Tetramethylmalonamide Complexes Across the Lanthanide Series

CO2/13CO2 Dynamic Exchange in the Formate Complex [(2,9-(tBu)2-phen)Cu(O2CH)] and its Catalytic Activity in the Dehydrogenation of Formic Ac-id

12 results in Keywords: Crystal structure